Computational materials modeling:

Transcription

1 Mining & Materials Engr. Computational materials modeling: Fast-tracking materials design Jun Song The University of Michigan 1 Structural Dynamics Laboratory Faculty of

2 at a Glance Associated with 8 Nobel laureates 2 Canadian prime ministers 128 Rhodes Scholars Ranked 17 th in the QS World Universities ranking Named Canada s top medical-doctoral university in Maclean's magazine's 2011 University Rankings issue Students have the high average entering grades of any Canadian university at 88.9%. International students comprise 19% of McGill s student body, making it the most diverse in Canada. Graduate students make up 22% of McGill s 35,531 students, the highest proportion among Canada s top ten research universities. The University of Michigan 2 Structural Dynamics Laboratory Faculty of

3 Faculty of Over 1000 Graduate Students Photonic Systems Group McGill Departments Chemical Civil Electrical & Computer Mechanical Mining & Materials Bioengineering (launched May 2012) Schools Architecture Urban Planning Institutes McGill Institute for Advanced Materials McGill Institute for Aerospace Engr. Institute for Sustainability in Engr. & Design WE ARE COMMITTED TO Producing self-reliant engineers who will become the leaders of tomorrow Defining the path of future discovery in engr. and technological research Making innovative, socially responsible contributions to the engr. community and society at large 3 Faculty of

4 Strategic research areas Advanced materials and nanotechnology Aerospace Broadband Communications Bioengineering and Design for Sustainability 4 Faculty of

5 Mining & Materials Engr. Prof. Stephen Yue, Department chair Director of McGill Institute for Aerospace Engr. Materials In conjunction with Mining The oldest Materials department in Canada Traditional strength in materials processing Classical Metallurgy: one of the very few in North America 5 Faculty of

6 Materials Programs Undergraduate Program International reputation in Materials, particularly in materials processing Laboratory intensive education Materials Co-op program (1yr industrial experience) Mandatory, integrated into curriculum, allows students to acquire valuable work experience through 3 semesters of industrial training (6 credits) The program design includes one 4-month (January - April) and one 8- month (May - December) work term in industrial field work. Graduate Program 100 graduate students Graduate programs leading to M.Eng., M.Sc. and Ph.D. research 6 Faculty of

7 Research in Materials : Mineral Processing Hydrometallurgy and Pyrometallurgy Metal Processing and Process Texture and Microstructure Electron Microscopy Automotive and Aerospace Materials Thermodynamic and materials Modelling Nanomaterials Biomaterials 7 Faculty of

8 Computational Materials Modeling Relevance to Today s Research and Education Increasing capacity of computational modeling Cost and time efficient Complement experimental approaches Necessity in curriculum 8 Faculty of

9 Computational Materials Modeling Computational Expertise in Materials Engr. at McGill Computational thermodynamic modeling Prof. In-Ho Jung Electronic Materials Modeling (DFT) Prof. Kirk Bevan Atomistics based multi-sicale modeling Prof. Jun Song Current courses with computational components Undergraduate level Mathematical Applications Graduate level Computational Thermodynamics 9 Faculty of

10 Computational Thermodynamic Modeling (SiO 2 ) CaSiO Anor Melilite Spinel Clino-py Mull Cristo 1600 Tridy Clino-py Thermodynamic modeling Olivine Ca2SiO MgO(Mono) CaO(mono) In-Ho Jung, PhD (2003) École Polytechnique de Montréal Assistant Professor, Hatch Faculty Fellow Close collaboration with industry for process optimization and new materials design Thermodynamic modeling - Oxides (ferrous/non-ferrous extractive); light alloys (Mg, Al); - Recycling of RE magnet Phase diagram measurement Process simulations Development of FactSage software (CaO) weight fraction 10 (MgO) Faculty of

11 Electronic Materials Modeling DFT 11 Faculty of

12 Atomistics based Multi-scale Modeling Assistant Professor at McGill since 2011 PhD (2008) Princeton University Post-doc ( ) Brown University Research interests Multi-scale modeling of embrittlement in metals Nanoscale adhesion/ contact mechanics Dynamics and mechanics of dislocations Strengthening and failure mechanisms in metals & alloys 12 Faculty of

13 Computational Materials Modeling New undergraduate course Title: Computational materials modeling Starting on fall 2012 In the process of being integrated as a core course in undergraduate curriculum (expected on fall 2013) Objective * Convey the fundamental methods and concepts applicable to materials modeling and computational materials design Help students be familiar with various simulation tools and bottom-up computational design approach *The course is intended for materials engineering students with no background in numerical methods. 13 Faculty of

14 New undergraduate course Syllabus Computational Materials Modeling Introduction (3 weeks) Basics of quantum mechanics and solid-state physics Bonding and structure in materials Concepts of different modeling techniques in materials engineering and examples of applications Density functional theory (4 weeks) Midterm review + exam (1 week) 14 Faculty of

15 New undergraduate course Syllabus (continued) Computational Materials Modeling Molecular dynamics (4 weeks) Brief intro to phase field method (1-2 weeks) Computational thermodynamics (2 weeks) Term project (2 weeks) Notes Minimized coding/programming requirements Implement small simulation modules Projects individual projects + term project 15 Faculty of

16 Computational Materials Modeling High-level courses for senior UG and graduates Existed course Computational Thermodynamics by In-Ho Jung Courses coming soon Computer simulations of defects in solids by Jun Song Density functional theory and electronic structure by Kirk Bevan Other relevant courses Numerical methods in materials modeling (expected 2013) 16 Faculty of

17 Mining & Materials Engr. Questions? 17 Faculty of